3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

C20H19N7O — CID 122344795

IUPAC3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)ncn2)n1
InChIInChI=1S/C20H19N7O/c1-15-5-6-27(24-15)19-12-18(22-14-23-19)25-7-9-26(10-8-25)20(28)17-4-2-3-16(11-17)13-21/h2-6,11-12,14H,7-10H2,1H3
InChIKeyGYLAOAPPWODOBU-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.80
Rot. Bonds3

About 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122344795) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID122344795
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)ncn2)n1
InChIInChI=1S/C20H19N7O/c1-15-5-6-27(24-15)19-12-18(22-14-23-19)25-7-9-26(10-8-25)20(28)17-4-2-3-16(11-17)13-21/h2-6,11-12,14H,7-10H2,1H3
InChIKeyGYLAOAPPWODOBU-UHFFFAOYSA-N
XLogP1.80
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122345898
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
(4-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344734
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122344980
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349108
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122332318

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (CID 122344795) is 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is Cc1ccn(-c2cc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)ncn2)n1.
What is the InChIKey of 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is GYLAOAPPWODOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-15-5-6-27(24-15)19-12-18(22-14-23-19)25-7-9-26(10-8-25)20(28)17-4-2-3-16(11-17)13-21/h2-6,11-12,14H,7-10H2,1H3.
What are the key properties of 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 373.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).